1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone

C14H20BrNO — CID 62907787

IUPAC1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
SMILESCCC(C)N(CC)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-10H,5-6H2,1-4H3
InChIKeyQHAXKAGKNZOJQC-UHFFFAOYSA-N
MW298.22 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone

1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone (PubChem CID 62907787) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
PubChem CID62907787
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone
SMILESCCC(C)N(CC)c1ccc(C(C)=O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-10H,5-6H2,1-4H3
InChIKeyQHAXKAGKNZOJQC-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-[ethyl(2-methylpropyl)amino]phenyl]ethanone
CID 55132067
1-[3-bromo-4-(dimethylamino)phenyl]ethanone
CID 62908287
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808
4-(aminomethyl)-2-bromo-N-butan-2-yl-N-ethylaniline
CID 82793395
1-[3-bromo-4-[ethyl(2-methoxyethyl)amino]phenyl]ethanone
CID 62908123
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459
1-[3-chloro-4-[ethyl(2-methylbutyl)amino]phenyl]ethanone
CID 79477850
1-[3-bromo-4-[3-methoxypropyl(methyl)amino]phenyl]ethanone
CID 55141074
1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanone
CID 62911150
1-[4-[ethyl(methyl)amino]-3-methylphenyl]ethanone
CID 20641435

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone (CID 62907787) is 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone is CCC(C)N(CC)c1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone?
The InChIKey is QHAXKAGKNZOJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-5-10(3)16(6-2)14-8-7-12(11(4)17)9-13(14)15/h7-10H,5-6H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone?
1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone has a molecular weight of 298.22 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[butan-2-yl(ethyl)amino]phenyl]ethanone is sourced from PubChem (CID 62907787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).